Use equimolar composition as default for `CanonicalEnsemble`

qiangyicheng / flory

Python package for finding coexisting phases in multicomponent mixtures.

https://flory.readthedocs.io/en/latest/

MIT License

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Use equimolar composition as default for `CanonicalEnsemble` #11

Closed david-zwicker closed 2 weeks ago

david-zwicker commented 2 weeks ago

Added tests

codecov[bot] commented 2 weeks ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Flag	Coverage Δ
Tests	`87.04% <100.00%> (+0.54%)`	:arrow_up:

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Files with missing lines	Coverage Δ
flory/ensemble/base.py	`85.71% <100.00%> (+4.46%)`	:arrow_up:
flory/ensemble/canonical.py	`97.50% <100.00%> (+13.77%)`	:arrow_up:
flory/mcmp/finder.py	`84.45% <ø> (ø)`

david-zwicker commented 2 weeks ago

I guess the error in the one run implies that volume fractions can be slightly outside [0, 1]? Shall we introduce an epsilon for the check or shall we abolish that check altogether?